N-{[5-(3-fluoropyridin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 325118
• 分子式: C14H18FN5O2S
• 平均质量: 339.3884232
• 单一同位素质量: 339.11652406
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H18FN5O2S/c1-23(21,22)17-8-11-7-12-10-19(5-2-6-20(12)18-11)14-3-4-16-9-13(14)15/h3-4,7,9,17H,2,5-6,8,10H2,1H3
• InChIKey: AIPUBUGURVZDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-fluoropyridin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[5-(3-fluoropyridin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• 别名: N-{[5-(3-fluoropyridin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.192705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1695043
• LogD (pH = 7.4): -0.5437816
• Log P: -0.511786
• 摩尔折射率: 95.832 cm^3
• 极化性: 32.305386 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.72
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3